2-chloro-6-nitroquinoline-4-carbonitrile

• ChemBase ID: 273518
• Molecular Formular: C10H4ClN3O2
• Molecular Mass: 233.61066
• Monoisotopic Mass: 232.99920406
• SMILES: [N+](=O)(c1cc2c(C#N)cc(nc2cc1)Cl)[O-]
• Canonical SMILES: N#Cc1cc(Cl)nc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H4ClN3O2/c11-10-3-6(5-12)8-4-7(14(15)16)1-2-9(8)13-10/h1-4H
• InChIKey: OIMXXBDBGFUZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitroquinoline-4-carbonitrile
• IUPAC Traditional name: 2-chloro-6-nitroquinoline-4-carbonitrile
• Synonyms: 2-chloro-6-nitroquinoline-4-carbonitrile

Database IDs

• MDL Number: MFCD20441510
• PubChem SID: 164329428
• PubChem CID: 54592864

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7512026
• LogD (pH = 7.4): 2.7512026
• Log P: 2.7512026
• Molar Refractivity: 58.8917 cm^3
• Polarizability: 22.600086 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.171

Product Information

• Purity: 95%